============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 7 0.840 -20.477 -45.779 38.352 -99.200 -91.000 HIS 9 0.900 -27.285 -43.112 33.276 -99.200 -91.000 PHE 19 1.000 -17.268 -31.555 34.212 -99.200 -91.000 PHE 20 1.000 -13.599 -33.901 26.939 -99.200 -91.000 PHE 22 1.000 -12.836 -44.840 33.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bweR1 LEU 326 HA -0.03 0.00 0.14 -0.75 4.35 3.71 2bweR1 LEU 326 HB2 -0.02 0.01 0.05 -0.04 1.64 1.65 2bweR1 LEU 326 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.56 2bweR1 LEU 326 HG -0.01 0.01 0.01 -0.04 1.64 1.61 2bweR1 LEU 326 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.76 2bweR1 LEU 326 HD23 -0.01 0.00 0.07 -0.04 0.89 0.91 2bweR1 ASP 327 H -0.04 0.29 0.08 -0.55 8.40 8.19 2bweR1 ASP 327 HA 0.02 0.19 0.57 -0.75 4.63 4.65 2bweR1 ASP 327 HB2 0.00 0.08 -0.11 -0.04 2.71 2.64 2bweR1 ASP 327 HB3 -0.00 -0.05 0.12 -0.04 2.70 2.73 2bweR1 PRO 328 HA -0.02 0.09 0.05 -0.51 4.44 4.04 2bweR1 PRO 328 HB2 0.28 0.02 0.02 -0.04 2.28 2.56 2bweR1 PRO 328 HB3 0.15 0.07 0.05 -0.04 2.02 2.25 2bweR1 PRO 328 HG2 0.18 0.05 0.08 -0.04 2.03 2.30 2bweR1 PRO 328 HG3 0.09 0.12 0.09 -0.04 2.03 2.29 2bweR1 PRO 328 HD2 0.12 0.07 0.13 -0.04 3.68 3.96 2bweR1 PRO 328 HD3 0.06 0.24 0.27 -0.04 3.65 4.18 2bweR1 GLU 329 H 0.18 0.14 -0.07 -0.55 8.60 8.31 2bweR1 GLU 329 HA 0.25 0.07 0.30 -0.75 4.29 4.16 2bweR1 GLU 329 HB2 0.05 -0.02 0.02 -0.04 2.09 2.09 2bweR1 GLU 329 HB3 0.05 0.06 -0.05 -0.04 1.99 2.01 2bweR1 GLU 329 HG2 -0.12 0.05 -0.00 -0.04 2.34 2.23 2bweR1 GLU 329 HG3 0.14 -0.01 0.01 -0.04 2.34 2.43 2bweR1 GLU 330 H 0.03 0.14 -0.19 -0.55 8.60 8.04 2bweR1 GLU 330 HA 0.02 0.06 0.57 -0.75 4.29 4.18 2bweR1 GLU 330 HB2 -0.00 0.01 0.15 -0.04 2.09 2.21 2bweR1 GLU 330 HB3 -0.02 0.06 0.02 -0.04 1.99 2.01 2bweR1 GLU 330 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 2bweR1 GLU 330 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 2bweR1 ARG 331 H -0.09 0.48 -0.09 -0.55 8.46 8.21 2bweR1 ARG 331 HA -0.14 0.07 0.25 -0.75 4.34 3.76 2bweR1 ARG 331 HB2 -0.23 0.00 -0.06 -0.04 1.90 1.57 2bweR1 ARG 331 HB3 -0.56 -0.02 -0.05 -0.04 1.80 1.12 2bweR1 ARG 331 HG2 -0.48 -0.02 -0.14 -0.04 1.67 0.99 2bweR1 ARG 331 HG3 -0.26 0.02 -0.04 -0.04 1.67 1.36 2bweR1 ARG 331 HD2 -0.67 -0.04 -0.16 -0.04 3.22 2.32 2bweR1 ARG 331 HD3 -1.45 -0.02 -0.19 -0.04 3.22 1.52 2bweR1 TYR 332 H -0.08 0.75 -0.07 -0.55 8.29 8.34 2bweR1 TYR 332 HA -0.12 0.21 0.90 -0.75 4.56 4.80 2bweR1 TYR 332 HB2 -0.03 0.08 0.04 -0.04 3.06 3.11 2bweR1 TYR 332 HB3 -0.09 -0.14 0.15 -0.04 2.98 2.86 2bweR1 TYR 332 HD2 -0.08 0.00 -0.03 -0.04 7.15 7.00 2bweR1 TYR 332 HE2 -0.05 0.02 -0.12 -0.04 6.85 6.66 2bweR1 GLU 333 H 0.02 0.42 -0.53 -0.55 8.60 7.96 2bweR1 GLU 333 HA 0.08 0.08 0.37 -0.75 4.29 4.06 2bweR1 GLU 333 HB2 0.04 0.21 0.22 -0.04 2.09 2.52 2bweR1 GLU 333 HB3 0.06 -0.07 0.16 -0.04 1.99 2.10 2bweR1 GLU 333 HG2 0.07 -0.07 -0.13 -0.04 2.34 2.16 2bweR1 GLU 333 HG3 0.05 0.01 0.04 -0.04 2.34 2.40 2bweR1 HIS 334 H 0.08 0.20 -0.03 -0.55 8.41 8.11 2bweR1 HIS 334 HA 0.05 0.07 0.26 -0.75 4.63 4.25 2bweR1 HIS 334 HB2 0.03 0.02 0.10 -0.04 3.26 3.38 2bweR1 HIS 334 HB3 0.03 0.03 0.13 -0.04 3.20 3.35 2bweR1 HIS 334 HD2 0.03 0.04 0.05 -0.04 6.97 7.05 2bweR1 HIS 334 HE1 0.03 -0.03 0.01 -0.04 7.75 7.71 2bweR1 GLN 335 H -0.38 0.11 -0.45 -0.55 8.47 7.21 2bweR1 GLN 335 HA 0.00 0.02 0.41 -0.75 4.36 4.03 2bweR1 GLN 335 HB2 -0.10 0.08 0.07 -0.04 2.15 2.15 2bweR1 GLN 335 HB3 -0.11 -0.04 -0.05 -0.04 2.02 1.78 2bweR1 GLN 335 HG2 -0.11 0.25 0.06 -0.04 2.40 2.56 2bweR1 GLN 335 HG3 -0.38 -0.09 0.01 -0.04 2.39 1.89 2bweR1 GLN 335 HE21 0.02 0.04 0.08 -0.04 6.97 7.07 2bweR1 GLN 335 HE22 0.00 0.38 0.17 -0.04 7.69 8.20 2bweR1 LEU 336 H 0.02 0.91 0.10 -0.55 8.37 8.86 2bweR1 LEU 336 HA 0.05 -0.03 0.44 -0.75 4.35 4.06 2bweR1 LEU 336 HB2 0.11 0.17 0.14 -0.04 1.64 2.02 2bweR1 LEU 336 HB3 0.14 -0.06 -0.06 -0.04 1.64 1.63 2bweR1 LEU 336 HG 0.11 0.07 0.01 -0.04 1.64 1.79 2bweR1 LEU 336 HD13 0.29 -0.01 -0.15 -0.04 0.93 1.01 2bweR1 LEU 336 HD23 0.09 -0.03 -0.05 -0.04 0.89 0.86 2bweR1 ARG 337 H 0.08 0.59 -0.31 -0.55 8.46 8.26 2bweR1 ARG 337 HA 0.09 0.00 0.37 -0.75 4.34 4.05 2bweR1 ARG 337 HB2 0.09 0.12 0.09 -0.04 1.90 2.15 2bweR1 ARG 337 HB3 0.09 0.05 0.08 -0.04 1.80 1.97 2bweR1 ARG 337 HG2 0.08 -0.04 0.04 -0.04 1.67 1.70 2bweR1 ARG 337 HG3 0.07 -0.02 -0.01 -0.04 1.67 1.67 2bweR1 ARG 337 HD2 0.07 0.02 -0.04 -0.04 3.22 3.23 2bweR1 ARG 337 HD3 0.06 -0.01 -0.09 -0.04 3.22 3.14 2bweR1 GLN 338 H 0.09 0.44 -0.00 -0.55 8.47 8.45 2bweR1 GLN 338 HA 0.07 0.01 0.34 -0.75 4.36 4.04 2bweR1 GLN 338 HB2 0.07 0.08 0.19 -0.04 2.15 2.44 2bweR1 GLN 338 HB3 0.06 -0.04 -0.00 -0.04 2.02 2.00 2bweR1 GLN 338 HG2 0.08 -0.02 0.06 -0.04 2.40 2.47 2bweR1 GLN 338 HG3 0.13 0.20 0.15 -0.04 2.39 2.83 2bweR1 GLN 338 HE21 0.06 -0.06 0.00 -0.04 6.97 6.93 2bweR1 GLN 338 HE22 0.05 0.03 -0.00 -0.04 7.69 7.72 2bweR1 LEU 339 H 0.05 0.58 -0.17 -0.55 8.37 8.29 2bweR1 LEU 339 HA 0.09 0.01 0.42 -0.75 4.35 4.11 2bweR1 LEU 339 HB2 0.05 0.10 0.14 -0.04 1.64 1.89 2bweR1 LEU 339 HB3 0.06 0.00 -0.01 -0.04 1.64 1.65 2bweR1 LEU 339 HG -0.05 0.07 -0.01 -0.04 1.64 1.61 2bweR1 LEU 339 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.65 2bweR1 LEU 339 HD23 -0.24 -0.02 -0.06 -0.04 0.89 0.53 2bweR1 ASN 340 H 0.13 0.68 -0.04 -0.55 8.53 8.75 2bweR1 ASN 340 HA 0.21 -0.02 0.23 -0.75 4.76 4.43 2bweR1 ASN 340 HB2 0.15 0.16 0.17 -0.04 2.88 3.32 2bweR1 ASN 340 HB3 0.23 -0.07 -0.05 -0.04 2.79 2.86 2bweR1 ASN 340 HD21 0.20 -0.14 -0.05 -0.04 7.03 7.00 2bweR1 ASN 340 HD22 0.15 0.51 0.10 -0.04 7.74 8.47 2bweR1 ASP 341 H 0.11 0.70 -0.21 -0.55 8.40 8.46 2bweR1 ASP 341 HA 0.11 -0.02 0.46 -0.75 4.63 4.42 2bweR1 ASP 341 HB2 0.08 0.14 0.20 -0.04 2.71 3.09 2bweR1 ASP 341 HB3 0.06 -0.06 -0.01 -0.04 2.70 2.65 2bweR1 MET 342 H 0.11 0.37 -0.48 -0.55 8.47 7.91 2bweR1 MET 342 HA 0.03 0.13 0.77 -0.75 4.52 4.69 2bweR1 MET 342 HB2 0.26 0.06 0.18 -0.04 2.15 2.61 2bweR1 MET 342 HB3 0.25 -0.07 0.19 -0.04 2.03 2.37 2bweR1 MET 342 HG2 0.08 -0.03 0.02 -0.04 2.63 2.66 2bweR1 MET 342 HG3 0.08 0.04 -0.09 -0.04 2.56 2.54 2bweR1 MET 342 HE3 0.05 -0.01 -0.02 -0.04 2.10 2.07 2bweR1 GLY 343 H -0.10 0.46 -0.45 -0.55 8.43 7.80 2bweR1 GLY 343 HA2 -0.80 0.01 0.28 -0.51 4.01 2.99 2bweR1 GLY 343 HA3 -0.53 0.10 0.55 -0.51 4.01 3.62 2bweR1 PHE 344 H -0.07 0.51 -0.25 -0.55 8.34 7.98 2bweR1 PHE 344 HA -0.24 0.06 0.62 -0.75 4.62 4.30 2bweR1 PHE 344 HB2 -0.08 0.02 -0.01 -0.04 3.15 3.04 2bweR1 PHE 344 HB3 -0.07 -0.08 -0.02 -0.04 3.06 2.86 2bweR1 PHE 344 HD2 -0.08 0.01 -0.06 -0.04 7.28 7.11 2bweR1 PHE 344 HE2 -0.06 0.03 -0.07 -0.04 7.38 7.24 2bweR1 PHE 344 HZ -0.05 0.01 -0.05 -0.04 7.32 7.18 2bweR1 PHE 345 H -0.28 0.34 0.14 -0.55 8.34 7.98 2bweR1 PHE 345 HA 0.08 0.13 0.26 -0.75 4.62 4.34 2bweR1 PHE 345 HB2 0.02 -0.00 0.03 -0.04 3.15 3.15 2bweR1 PHE 345 HB3 0.04 -0.05 0.10 -0.04 3.06 3.11 2bweR1 PHE 345 HD2 0.01 -0.04 -0.08 -0.04 7.28 7.14 2bweR1 PHE 345 HE2 -0.01 0.08 0.01 -0.04 7.38 7.43 2bweR1 PHE 345 HZ -0.02 0.00 0.01 -0.04 7.32 7.28 2bweR1 ASP 346 H 0.15 0.14 -0.27 -0.55 8.40 7.87 2bweR1 ASP 346 HA 0.16 0.11 0.66 -0.75 4.63 4.81 2bweR1 ASP 346 HB2 0.10 0.09 0.04 -0.04 2.71 2.90 2bweR1 ASP 346 HB3 0.09 0.04 0.11 -0.04 2.70 2.90 2bweR1 PHE 347 H 0.26 0.23 0.21 -0.55 8.34 8.49 2bweR1 PHE 347 HA 0.05 0.13 0.23 -0.75 4.62 4.28 2bweR1 PHE 347 HB2 0.05 0.13 0.12 -0.04 3.15 3.41 2bweR1 PHE 347 HB3 0.04 -0.07 0.20 -0.04 3.06 3.18 2bweR1 PHE 347 HD2 0.04 0.02 -0.03 -0.04 7.28 7.27 2bweR1 PHE 347 HE2 0.04 0.02 -0.07 -0.04 7.38 7.34 2bweR1 PHE 347 HZ 0.05 -0.09 -0.04 -0.04 7.32 7.19 2bweR1 ASP 348 H 0.18 0.14 0.04 -0.55 8.40 8.21 2bweR1 ASP 348 HA -0.19 0.06 0.38 -0.75 4.63 4.13 2bweR1 ASP 348 HB2 0.05 -0.02 0.10 -0.04 2.71 2.80 2bweR1 ASP 348 HB3 0.00 0.08 -0.01 -0.04 2.70 2.73 2bweR1 ARG 349 H 0.01 0.06 -0.32 -0.55 8.46 7.65 2bweR1 ARG 349 HA -0.05 0.05 0.38 -0.75 4.34 3.97 2bweR1 ARG 349 HB2 0.03 0.01 0.03 -0.04 1.90 1.92 2bweR1 ARG 349 HB3 -0.01 0.07 -0.09 -0.04 1.80 1.73 2bweR1 ARG 349 HG2 -0.00 0.04 0.02 -0.04 1.67 1.69 2bweR1 ARG 349 HG3 0.02 -0.07 0.00 -0.04 1.67 1.58 2bweR1 ARG 349 HD2 0.04 -0.03 -0.00 -0.04 3.22 3.19 2bweR1 ARG 349 HD3 0.06 0.02 -0.01 -0.04 3.22 3.24 2bweR1 ASN 350 H -0.07 0.47 -0.20 -0.55 8.53 8.19 2bweR1 ASN 350 HA -0.13 0.03 0.28 -0.75 4.76 4.19 2bweR1 ASN 350 HB2 -0.09 0.05 0.14 -0.04 2.88 2.95 2bweR1 ASN 350 HB3 -0.10 -0.08 -0.05 -0.04 2.79 2.51 2bweR1 ASN 350 HD21 0.15 0.64 -0.08 -0.04 7.03 7.70 2bweR1 ASN 350 HD22 0.13 -0.13 -0.15 -0.04 7.74 7.55 2bweR1 VAL 351 H -0.35 0.69 -0.04 -0.55 8.24 8.00 2bweR1 VAL 351 HA -0.36 0.00 0.30 -0.75 4.13 3.32 2bweR1 VAL 351 HB -0.36 0.07 0.11 -0.04 2.12 1.90 2bweR1 VAL 351 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.76 2bweR1 VAL 351 HG23 -0.83 0.03 -0.05 -0.04 0.95 0.06 2bweR1 ALA 352 H -0.17 0.63 -0.04 -0.55 8.40 8.27 2bweR1 ALA 352 HA -0.09 -0.01 0.41 -0.75 4.34 3.89 2bweR1 ALA 352 HB3 -0.08 0.03 0.10 -0.04 1.41 1.43 2bweR1 ALA 353 H -0.15 0.61 -0.25 -0.55 8.40 8.07 2bweR1 ALA 353 HA -0.11 0.03 0.26 -0.75 4.34 3.77 2bweR1 ALA 353 HB3 -0.15 0.03 0.10 -0.04 1.41 1.35 2bweR1 LEU 354 H -0.27 0.57 -0.22 -0.55 8.37 7.90 2bweR1 LEU 354 HA -0.25 -0.01 0.35 -0.75 4.35 3.68 2bweR1 LEU 354 HB2 -0.62 0.16 0.14 -0.04 1.64 1.28 2bweR1 LEU 354 HB3 -1.03 -0.08 -0.08 -0.04 1.64 0.41 2bweR1 LEU 354 HG -0.27 0.04 -0.08 -0.04 1.64 1.29 2bweR1 LEU 354 HD13 -0.31 -0.02 -0.18 -0.04 0.93 0.38 2bweR1 LEU 354 HD23 -0.21 -0.01 -0.27 -0.04 0.89 0.36 2bweR1 ARG 355 H -0.24 0.77 -0.04 -0.55 8.46 8.39 2bweR1 ARG 355 HA -0.00 0.00 0.45 -0.75 4.34 4.04 2bweR1 ARG 355 HB2 -0.07 0.16 0.15 -0.04 1.90 2.10 2bweR1 ARG 355 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 2bweR1 ARG 355 HG2 0.15 -0.05 0.01 -0.04 1.67 1.74 2bweR1 ARG 355 HG3 -0.05 0.16 0.01 -0.04 1.67 1.74 2bweR1 ARG 355 HD2 0.06 -0.06 -0.05 -0.04 3.22 3.13 2bweR1 ARG 355 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2bweR1 ARG 356 H -0.10 0.37 -0.35 -0.55 8.46 7.83 2bweR1 ARG 356 HA -0.04 0.05 0.34 -0.75 4.34 3.94 2bweR1 ARG 356 HB2 -0.07 0.17 0.10 -0.04 1.90 2.05 2bweR1 ARG 356 HB3 -0.05 -0.04 0.01 -0.04 1.80 1.68 2bweR1 ARG 356 HG2 -0.04 -0.05 0.02 -0.04 1.67 1.57 2bweR1 ARG 356 HG3 -0.05 -0.01 0.03 -0.04 1.67 1.60 2bweR1 ARG 356 HD2 -0.06 0.01 -0.09 -0.04 3.22 3.04 2bweR1 ARG 356 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.10 2bweR1 SER 357 H -0.10 0.22 -0.33 -0.55 8.46 7.71 2bweR1 SER 357 HA -0.04 0.21 0.77 -0.75 4.49 4.68 2bweR1 SER 357 HB2 -0.05 -0.14 0.17 -0.04 3.95 3.89 2bweR1 SER 357 HB3 -0.08 0.10 -0.07 -0.04 3.93 3.84 2bweR1 GLY 358 H -0.03 0.33 -0.61 -0.55 8.43 7.57 2bweR1 GLY 358 HA2 0.03 0.09 0.30 -0.51 4.01 3.92 2bweR1 GLY 358 HA3 0.01 0.03 0.42 -0.51 4.01 3.96 2bweR1 GLY 359 H -0.06 0.61 -0.12 -0.55 8.43 8.31 2bweR1 GLY 359 HA2 -0.01 -0.05 0.22 -0.51 4.01 3.67 2bweR1 GLY 359 HA3 0.13 0.17 0.70 -0.51 4.01 4.50 2bweR1 SER 360 H -0.02 0.39 -0.39 -0.55 8.46 7.90 2bweR1 SER 360 HA 0.02 0.06 0.47 -0.75 4.49 4.28 2bweR1 SER 360 HB2 0.00 0.15 0.08 -0.04 3.95 4.14 2bweR1 SER 360 HB3 -0.03 0.12 0.19 -0.04 3.93 4.18 2bweR1 VAL 361 H 0.02 0.23 0.21 -0.55 8.24 8.16 2bweR1 VAL 361 HA -0.07 0.09 0.34 -0.75 4.13 3.74 2bweR1 VAL 361 HB 0.02 -0.04 0.13 -0.04 2.12 2.19 2bweR1 VAL 361 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 2bweR1 VAL 361 HG23 0.05 0.03 0.09 -0.04 0.95 1.09 2bweR1 GLN 362 H -0.01 0.10 -0.06 -0.55 8.47 7.96 2bweR1 GLN 362 HA -0.03 0.10 0.37 -0.75 4.36 4.04 2bweR1 GLN 362 HB2 -0.01 0.03 0.10 -0.04 2.15 2.24 2bweR1 GLN 362 HB3 -0.01 -0.07 0.07 -0.04 2.02 1.97 2bweR1 GLN 362 HG2 -0.02 0.02 -0.11 -0.04 2.40 2.25 2bweR1 GLN 362 HG3 -0.02 0.02 -0.09 -0.04 2.39 2.26 2bweR1 GLN 362 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2bweR1 GLN 362 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2bweR1 GLY 363 H -0.04 0.05 -0.34 -0.55 8.43 7.56 2bweR1 GLY 363 HA2 -0.05 0.05 0.37 -0.51 4.01 3.88 2bweR1 GLY 363 HA3 -0.05 0.09 0.27 -0.51 4.01 3.81 2bweR1 ALA 364 H -0.10 0.58 -0.06 -0.55 8.40 8.27 2bweR1 ALA 364 HA -0.13 0.07 0.34 -0.75 4.34 3.87 2bweR1 ALA 364 HB3 -0.17 -0.01 -0.09 -0.04 1.41 1.10 2bweR1 LEU 365 H -0.15 0.71 -0.16 -0.55 8.37 8.22 2bweR1 LEU 365 HA -0.42 -0.00 0.43 -0.75 4.35 3.60 2bweR1 LEU 365 HB2 -0.11 0.21 0.15 -0.04 1.64 1.85 2bweR1 LEU 365 HB3 -0.10 0.02 -0.03 -0.04 1.64 1.49 2bweR1 LEU 365 HG -0.14 -0.04 -0.02 -0.04 1.64 1.41 2bweR1 LEU 365 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2bweR1 LEU 365 HD23 -0.30 -0.00 0.01 -0.04 0.89 0.56 2bweR1 ASP 366 H -0.09 0.39 -0.15 -0.55 8.40 8.00 2bweR1 ASP 366 HA -0.05 0.02 0.31 -0.75 4.63 4.16 2bweR1 ASP 366 HB2 -0.04 0.02 0.13 -0.04 2.71 2.78 2bweR1 ASP 366 HB3 -0.05 0.14 0.18 -0.04 2.70 2.92 2bweR1 SER 367 H -0.09 0.52 -0.09 -0.55 8.46 8.26 2bweR1 SER 367 HA -0.05 0.00 0.48 -0.75 4.49 4.16 2bweR1 SER 367 HB2 -0.11 0.10 0.18 -0.04 3.95 4.08 2bweR1 SER 367 HB3 -0.08 -0.04 -0.05 -0.04 3.93 3.72 2bweR1 LEU 368 H -0.17 0.67 -0.14 -0.55 8.37 8.18 2bweR1 LEU 368 HA -0.07 -0.03 0.45 -0.75 4.35 3.94 2bweR1 LEU 368 HB2 -0.51 0.13 0.17 -0.04 1.64 1.39 2bweR1 LEU 368 HB3 -0.20 -0.08 0.02 -0.04 1.64 1.33 2bweR1 LEU 368 HG -0.21 0.08 0.02 -0.04 1.64 1.49 2bweR1 LEU 368 HD13 -0.52 -0.04 -0.13 -0.04 0.93 0.21 2bweR1 LEU 368 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.65 2bweR1 LEU 369 H -0.07 0.50 -0.27 -0.55 8.37 7.99 2bweR1 LEU 369 HA 0.08 0.05 0.51 -0.75 4.35 4.23 2bweR1 LEU 369 HB2 -0.01 0.10 0.10 -0.04 1.64 1.79 2bweR1 LEU 369 HB3 0.04 -0.07 0.14 -0.04 1.64 1.70 2bweR1 LEU 369 HG -0.01 0.14 0.01 -0.04 1.64 1.75 2bweR1 LEU 369 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.83 2bweR1 LEU 369 HD23 0.30 -0.01 -0.03 -0.04 0.89 1.10 2bweR1 ASN 370 H -0.02 0.24 -0.36 -0.55 8.53 7.85 2bweR1 ASN 370 HA 0.00 0.13 0.35 -0.75 4.76 4.49 2bweR1 ASN 370 HB2 -0.01 -0.09 -0.13 -0.04 2.88 2.60 2bweR1 ASN 370 HB3 -0.00 -0.03 0.14 -0.04 2.79 2.86 2bweR1 ASN 370 HD21 -0.01 -0.04 -0.14 -0.04 7.03 6.80 2bweR1 ASN 370 HD22 -0.00 0.04 -0.10 -0.04 7.74 7.64 2bweR1 GLY 371 H -0.02 0.65 0.11 -0.55 8.43 8.62 2bweR1 GLY 371 HA2 -0.02 -0.00 0.23 -0.51 4.01 3.71 2bweR1 GLY 371 HA3 -0.01 0.13 0.64 -0.51 4.01 4.26